GENERAL INFO

Title: DCM_INTCC3_BS2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C83H102B2Cu2N14O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -4508.15154266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3863 -2.1273 -5.1767 5.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
-589.5910 -578.5618 -625.7579 -5.7502 25.7539 -2.1107

JOB |

Energies

Energy Value Units
SCF Done: -4508.15154266 Eh
Zero-point correction 1.724593 Eh
Thermal correction to Energy 1.829529 Eh
Thermal correction to Enthalpy 1.830473 Eh
Thermal correction to Gibbs Free Energy 1.581111 Eh
Sum of electronic and zero-point Energies -4506.426950 Eh
Sum of electronic and thermal Energies -4506.322013 Eh
Sum of electronic and thermal Enthalpies -4506.321069 Eh
Sum of electronic and thermal Free Energies -4506.570432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3863 -2.1273 -5.1767 5.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
-589.5910 -578.5618 -625.7579 -5.7502 25.7539 -2.1107

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